ethyl (2R,3S,5S)-10-(2-acetyloxyethyl)-1-(cyclopropanecarbonyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate

C26H34N2O6 — CID 134786480

IUPACethyl (2R,3S,5S)-10-(2-acetyloxyethyl)-1-(cyclopropanecarbonyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate
SMILESCCOC(=O)[C@H]1C[C@]2(CCCCN(CCOC(C)=O)C2=O)N(C(=O)C2CC2)[C@H]1c1ccccc1
InChIInChI=1S/C26H34N2O6/c1-3-33-24(31)21-17-26(13-7-8-14-27(25(26)32)15-16-34-18(2)29)28(23(30)20-11-12-20)22(21)19-9-5-4-6-10-19/h4-6,9-10,20-22H,3,7-8,11-17H2,1-2H3/t21-,22-,26-/m0/s1
InChIKeyVDVMCZHSMIOGGP-MCEYFSPLSA-N
MW470.57 g/mol
LogP2.86
Rot. Bonds7

About ethyl (2R,3S,5S)-10-(2-acetyloxyethyl)-1-(cyclopropanecarbonyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate

ethyl (2R,3S,5S)-10-(2-acetyloxyethyl)-1-(cyclopropanecarbonyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate (PubChem CID 134786480) has the molecular formula C26H34N2O6 and a molecular weight of 470.57 g/mol. Its IUPAC name is ethyl (2R,3S,5S)-10-(2-acetyloxyethyl)-1-(cyclopropanecarbonyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S,5S)-10-(2-acetyloxyethyl)-1-(cyclopropanecarbonyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate
PubChem CID134786480
Molecular FormulaC26H34N2O6
Molecular Weight470.57 g/mol
Exact Mass470.24
IUPAC Nameethyl (2R,3S,5S)-10-(2-acetyloxyethyl)-1-(cyclopropanecarbonyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate
SMILESCCOC(=O)[C@H]1C[C@]2(CCCCN(CCOC(C)=O)C2=O)N(C(=O)C2CC2)[C@H]1c1ccccc1
InChIInChI=1S/C26H34N2O6/c1-3-33-24(31)21-17-26(13-7-8-14-27(25(26)32)15-16-34-18(2)29)28(23(30)20-11-12-20)22(21)19-9-5-4-6-10-19/h4-6,9-10,20-22H,3,7-8,11-17H2,1-2H3/t21-,22-,26-/m0/s1
InChIKeyVDVMCZHSMIOGGP-MCEYFSPLSA-N
XLogP2.86
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S,5S)-10-(2-acetyloxyethyl)-1-(cyclopropanecarbonyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate?
The IUPAC name of ethyl (2R,3S,5S)-10-(2-acetyloxyethyl)-1-(cyclopropanecarbonyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate (CID 134786480) is ethyl (2R,3S,5S)-10-(2-acetyloxyethyl)-1-(cyclopropanecarbonyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate.
What is the SMILES notation for ethyl (2R,3S,5S)-10-(2-acetyloxyethyl)-1-(cyclopropanecarbonyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate?
The canonical SMILES for ethyl (2R,3S,5S)-10-(2-acetyloxyethyl)-1-(cyclopropanecarbonyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate is CCOC(=O)[C@H]1C[C@]2(CCCCN(CCOC(C)=O)C2=O)N(C(=O)C2CC2)[C@H]1c1ccccc1.
What is the InChIKey of ethyl (2R,3S,5S)-10-(2-acetyloxyethyl)-1-(cyclopropanecarbonyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate?
The InChIKey is VDVMCZHSMIOGGP-MCEYFSPLSA-N. The full InChI is InChI=1S/C26H34N2O6/c1-3-33-24(31)21-17-26(13-7-8-14-27(25(26)32)15-16-34-18(2)29)28(23(30)20-11-12-20)22(21)19-9-5-4-6-10-19/h4-6,9-10,20-22H,3,7-8,11-17H2,1-2H3/t21-,22-,26-/m0/s1.
What are the key properties of ethyl (2R,3S,5S)-10-(2-acetyloxyethyl)-1-(cyclopropanecarbonyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate?
ethyl (2R,3S,5S)-10-(2-acetyloxyethyl)-1-(cyclopropanecarbonyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate has a molecular weight of 470.57 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S,5S)-10-(2-acetyloxyethyl)-1-(cyclopropanecarbonyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate is sourced from PubChem (CID 134786480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).